logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01671568

 MMsINC code: MMs02307595
Type: Neutral
Formula: C27H30N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1c2c(ccc1)cccc2)c1ccccc1
InChI:   InChI=1/C27H30N2O3/c30-27(24-12-6-10-21-7-4-5-11-23(21)24)26(29-15-19-32-20-16-29)25(22-8-2-1-3-9-22)28-13-17-31-18-14-28/h1-12,25-26H,13-20H2/t25-,26-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=223.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.548 g/mol  logS: -5.71431  SlogP: 3.8923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253582  Sterimol/B1: 4.567  Sterimol/B2: 5.12785  Sterimol/B3: 5.12949
  Sterimol/B4: 6.99849  Sterimol/L: 16.3377 
 
 Surface and Volume Properties
  Accessible surface: 658.783  Positive charged surface: 452.572  Negative charged surface: 197.532  Volume: 424.25
  Hydrophobic surface: 627.19  Hydrophilic surface: 31.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02307596
NCID-ZINC01671568